2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diol

Introduction

CAS No. :	223137-87-9	MDL No. :	MFCD16621090
Formula :	C17H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBRDFCQKQVTQKX-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	11379759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.14
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.00899 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00571 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00183 mg/ml ; 0.00000726 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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